MMsINC Database Search


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MMsINC code: MMs01280804

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)CC(=O)NCC1Oc2c(OC1)cccc2

InChI:

InChI=1/C17H16ClNO3/c18-13-7-5-12(6-8-13)9-17(20)19-10-14-11-21-15-3-1-2-4-16(15)22-14/h1-8,14H,9-11H2,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3904 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.37071	SlogP: 2.83867	Reactive groups: 0

Topological Properties
Globularity: 0.037388	Sterimol/B1: 3.317	Sterimol/B2: 3.51737	Sterimol/B3: 3.54999
Sterimol/B4: 5.55378	Sterimol/L: 19.2879

Surface and Volume Properties
Accessible surface: 578.191	Positive charged surface: 330.531	Negative charged surface: 247.66	Volume: 291.75
Hydrophobic surface: 520.725	Hydrophilic surface: 57.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.